Class UseConsistentOrbitalsMixin

object --+
         |
        UseConsistentOrbitalsMixin

A mixin for panels where the SCF tab contains a "Use consistent orbitals" checkbox. Note that this mixin requires InputTabJobMixin and that UseConsistentOrbitalsMixin must appear before InputTabJobMixin in the inheritance list.

Instance Methods

[hide private]

schrodinger.job.jobcontrol.Job

start(self)
Launch the job.

schrodinger.job.jobcontrol.Job

_startCanonicalJob(self, basis)
Launch the job using canonical.py

list

_buildCommandLineKeywordArgs(self, basis)
Build the command line arguments for the mmjag keywords in the form "-keywords=key=value".

_createCanonicalInputStruc(self, filename)
Create an .mae input file for canonical.py that contains all input structures.

Inherited from object: __delattr__, __format__, __getattribute__, __hash__, __init__, __new__, __reduce__, __reduce_ex__, __repr__, __setattr__, __sizeof__, __str__, __subclasshook__

Properties

[hide private]

Inherited from object: __class__

Method Details

[hide private]

start(self)

Launch the job. If the following criteria are met, canonical.py will be used to run the job:

The "Use consistent orbitals" checkbox is checked.
There are multiple structures selected
All structures have the same basis set

Otherwise, the job will be run as a standard Jaguar job (i.e. jaguar run). Also note that _getGeneralSettings must be run before this function to update and validate self._jag_input.

Returns: schrodinger.job.jobcontrol.Job

A job object for the launched job

Decorators:

@af2.appmethods.start()

_startCanonicalJob(self, basis)

Launch the job using canonical.py

Parameters:

basis (str) - The basis set to specify as a command-line option

Returns: schrodinger.job.jobcontrol.Job

A job object for the launched job

_buildCommandLineKeywordArgs(self, basis)

Build the command line arguments for the mmjag keywords in the form "-keywords=key=value". The settings in self._jag_input will be used for all settings other than basis set.

Parameters:

basis (str) - The basis set to specify

Returns: list

A list of command line arguments

_createCanonicalInputStruc(self, filename)

Create an .mae input file for canonical.py that contains all input structures. For each structure, molecular charge and spin multiplicity will be specified as structure properties. (Note that canonical.py will *not* read molecular charge from the input file due to JAGUAR-5604. We set it here in case that bug is resolved.)

Parameters:

filename (str) - The filename to save the input file to